1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile

C31H45NO — CID 70433032

IUPAC1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCO[C@]1(C2CCC(C#N)(CCCC)CC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C31H45NO/c1-3-5-7-8-9-13-25-33-31(23-16-28(17-24-31)27-14-11-10-12-15-27)29-18-21-30(26-32,22-19-29)20-6-4-2/h10-12,14-17,23,29H,3-9,13,18-22,24-25H2,1-2H3/t29?,30?,31-/m1/s1
InChIKeySRHXOHQQCLNMLL-QMJLEDSTSA-N
MW447.71 g/mol
LogP9.04
Rot. Bonds13

About 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile

1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile (PubChem CID 70433032) has the molecular formula C31H45NO and a molecular weight of 447.71 g/mol. Its IUPAC name is 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
PubChem CID70433032
Molecular FormulaC31H45NO
Molecular Weight447.71 g/mol
Exact Mass447.35
IUPAC Name1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCO[C@]1(C2CCC(C#N)(CCCC)CC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C31H45NO/c1-3-5-7-8-9-13-25-33-31(23-16-28(17-24-31)27-14-11-10-12-15-27)29-18-21-30(26-32,22-19-29)20-6-4-2/h10-12,14-17,23,29H,3-9,13,18-22,24-25H2,1-2H3/t29?,30?,31-/m1/s1
InChIKeySRHXOHQQCLNMLL-QMJLEDSTSA-N
XLogP9.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
4-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)-1-heptylcyclohexane-1-carbonitrile
CID 23180752
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile
CID 70354609

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile (CID 70433032) is 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile is CCCCCCCCO[C@]1(C2CCC(C#N)(CCCC)CC2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is SRHXOHQQCLNMLL-QMJLEDSTSA-N. The full InChI is InChI=1S/C31H45NO/c1-3-5-7-8-9-13-25-33-31(23-16-28(17-24-31)27-14-11-10-12-15-27)29-18-21-30(26-32,22-19-29)20-6-4-2/h10-12,14-17,23,29H,3-9,13,18-22,24-25H2,1-2H3/t29?,30?,31-/m1/s1.
What are the key properties of 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile?
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 447.71 g/mol, XLogP of 9.04, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70433032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).